4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C16H16Cl2N4OS — CID 168587471

IUPAC4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(N(CCCl)CCCl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H16Cl2N4OS/c1-24-16-20-14(13(10-19)15(23)21-16)11-2-4-12(5-3-11)22(8-6-17)9-7-18/h2-5H,6-9H2,1H3,(H,20,21,23)
InChIKeyORGFYNJQXVBHKH-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.31
Rot. Bonds7

About 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587471) has the molecular formula C16H16Cl2N4OS and a molecular weight of 383.30 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587471
Molecular FormulaC16H16Cl2N4OS
Molecular Weight383.30 g/mol
Exact Mass382.04
IUPAC Name4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(N(CCCl)CCCl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H16Cl2N4OS/c1-24-16-20-14(13(10-19)15(23)21-16)11-2-4-12(5-3-11)22(8-6-17)9-7-18/h2-5H,6-9H2,1H3,(H,20,21,23)
InChIKeyORGFYNJQXVBHKH-UHFFFAOYSA-N
XLogP3.31
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588153
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587492
4-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590393
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
2-methylsulfanyl-6-oxo-4-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589151
4-[4-(azepan-1-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588338
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589206
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
2-methylsulfanyl-6-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168588262

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587471) is 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(N(CCCl)CCCl)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ORGFYNJQXVBHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4OS/c1-24-16-20-14(13(10-19)15(23)21-16)11-2-4-12(5-3-11)22(8-6-17)9-7-18/h2-5H,6-9H2,1H3,(H,20,21,23).
What are the key properties of 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 383.30 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).